CID 64903

Piperazine, 1-((3,5-dimethoxy-4-hydroxy)dihydrocinnamoyl)-4-pyrrolidinocarbonylmethyl-, oxalate

Structural Information

Molecular Formula
C21H31N3O5
SMILES
COC1=CC(=CC(=C1O)OC)CCC(=O)N2CCN(CC2)CC(=O)N3CCCC3
InChI
InChI=1S/C21H31N3O5/c1-28-17-13-16(14-18(29-2)21(17)27)5-6-19(25)24-11-9-22(10-12-24)15-20(26)23-7-3-4-8-23/h13-14,27H,3-12,15H2,1-2H3
InChIKey
QGDVOKPBTUOMBR-UHFFFAOYSA-N
Compound name
3-(4-hydroxy-3,5-dimethoxyphenyl)-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]propan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

405.22638 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 406.233656 198.6
[M+Na]+ 428.215598 200.6
[M-H]- 404.219104 201.6
[M+NH4]+ 423.260203 205.5
[M+K]+ 444.189538 197.5
[M+H-H2O]+ 388.223640 187.9
[M+HCOO]- 450.224581 209.2
[M+CH3COO]- 464.240231 220.3
[M+Na-2H]- 426.201046 192.6
[M]+ 405.22583142 196.7
[M]- 405.22692858 196.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.